2-Isopropyl-3-methylbutyrophenone

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  • Identifiers

    CAS number
    51556-30-0

    Molecular formula
    C14H20O

    SMILES
    CC(C)C(C(C)C)C(=O)C1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Herbal 61.84%
    Woody 52.3%
    Fruity 50.51%
    Mint 47.14%
    Green 37.96%
    Balsamic 36.43%
    Cooling 32.55%
    Floral 31.45%
    Camphoreous 30.63%
    Spicy 30.47%

     

    Flavor
    Bitter 35.44%
    Green 28.16%
    Herbal 27.91%
    Fruity 25.23%
    Mild 19.61%
    Butyric 19.3%
    Cedarleaf 19.23%
    Green pepper 18.99%
    Heather 18.96%
    Genet 18.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.99 (neutral)

    Molecular weight
    204.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    272°C

    Flash point

    • 112.77 ˚C est.

  • Synonyms

    • 2-Isopropyl-3-methylbutyrophenone
    • 1-Butanone, 3-methyl-2-(1-methylethyl)-1-phenyl-
    • P3MEU5J4BP
    • 3-Methyl-1-phenyl-2-(propan-2-yl)butan-1-one
    • DTXSID6068648
    • 3-METHYL-2-(1-METHYLETHYL)-1-PHENYL-1-BUTANONE
    • RefChem:87723
    • DTXCID8041034
    • 257-283-0
    • 51556-30-0
    • EINECS 257-283-0
    • 3-Methyl-2-(1-methylethyl)butyrophenone
    • UNII-P3MEU5J4BP
    • SCHEMBL557359
    • FYQORWFOIQDIHG-UHFFFAOYSA-N
    • DB-203424
    • NS00012748
    • 51556-30-0

  • Applications

    2-Isopropyl-3-methylbutyrophenone (CAS 51556-30-0) is primarily used as a chemical intermediate in the synthesis of butyrophenone-class pharmaceutical agents, serving as a building block for subsequent functionalization to access active compounds. In pharmaceutical and medicinal chemistry settings, it is commonly evaluated as a starting material or scaffold for structure-activity exploration. It also functions as an analytical reference material or reagent in quality control and method development for related synthetic routes. Additionally, it can appear in process development workflows and scale-up studies as a candidate intermediate in route optimization, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3602.85
    methanol 3372.45
    isopropanol 4026.28
    water 6.32
    ethyl acetate 3204.71
    n-propanol 3610.05
    acetone 6227.88
    n-butanol 3510.9
    acetonitrile 6398.19
    DMF 5248.49
    toluene 2385.86
    isobutanol 3274.48
    1,4-dioxane 5983.12
    methyl acetate 3038.11
    THF 8251.69
    2-butanone 4199.72
    n-pentanol 1676.17
    sec-butanol 2999.27
    n-hexane 1547.2
    ethylene glycol 362.98
    NMP 4103.48
    cyclohexane 3050.29
    DMSO 1823.71
    n-butyl acetate 2751.52
    n-octanol 1234.85
    chloroform 12981.18
    n-propyl acetate 1668.93
    acetic acid 2570.21
    dichloromethane 9833.6
    cyclohexanone 8431.45
    propylene glycol 555.19
    isopropyl acetate 1769.93
    DMAc 2420.22
    2-ethoxyethanol 1151.76
    isopentanol 2592.69
    n-heptane 777.12
    ethyl formate 2625.16
    1,2-dichloroethane 6512.81
    n-hexanol 2634.83
    2-methoxyethanol 2669.49
    isobutyl acetate 1039.05
    tetrachloromethane 2423.2
    n-pentyl acetate 1507.13
    transcutol 2219.36
    n-heptanol 1146.64
    ethylbenzene 1164.7
    MIBK 1819.27
    2-propoxyethanol 2090.97
    tert-butanol 3352.48
    MTBE 3068.96
    2-butoxyethanol 1140.45
    propionic acid 2284.99
    o-xylene 1199.13
    formic acid 594.9
    diethyl ether 4667.22
    m-xylene 1415.32
    p-xylene 1532.51
    chlorobenzene 3604.11
    dimethyl carbonate 978.92
    n-octane 344.41
    formamide 1094.67
    cyclopentanone 7319.8
    2-pentanone 3858.14
    anisole 1484.25
    cyclopentyl methyl ether 4235.31
    gamma-butyrolactone 6493.91
    1-methoxy-2-propanol 1956.42
    pyridine 5636.78
    3-pentanone 2845.3
    furfural 3497.15
    n-dodecane 181.6
    diethylene glycol 870.12
    diisopropyl ether 1195.69
    tert-amyl alcohol 2174.25
    acetylacetone 2439.82
    n-hexadecane 215.98
    acetophenone 1222.19
    methyl propionate 2397.65
    isopentyl acetate 2126.66
    trichloroethylene 10141.72
    n-nonanol 991.24
    cyclohexanol 4086.18
    benzyl alcohol 1145.19
    2-ethylhexanol 1349.56
    isooctanol 881.62
    dipropyl ether 1950.07
    1,2-dichlorobenzene 2519.72
    ethyl lactate 561.42
    propylene carbonate 3388.89
    n-methylformamide 2892.49
    2-pentanol 2514.61
    n-pentane 1358.99
    1-propoxy-2-propanol 1506.22
    1-methoxy-2-propyl acetate 1337.05
    2-(2-methoxypropoxy) propanol 585.81
    mesitylene 885.06
    ε-caprolactone 4630.51
    p-cymene 628.85
    epichlorohydrin 5845.81
    1,1,1-trichloroethane 6631.45
    2-aminoethanol 928.35
    morpholine-4-carbaldehyde 2972.89
    sulfolane 4536.51
    2,2,4-trimethylpentane 324.88
    2-methyltetrahydrofuran 5995.65
    n-hexyl acetate 2134.61
    isooctane 271.5
    2-(2-butoxyethoxy)ethanol 994.47
    sec-butyl acetate 972.16
    tert-butyl acetate 1527.03
    decalin 600.04
    glycerin 510.54
    diglyme 1933.69
    acrylic acid 1754.86
    isopropyl myristate 668.35
    n-butyric acid 3668.36
    acetyl acetate 1475.5
    di(2-ethylhexyl) phthalate 433.84
    ethyl propionate 1350.37
    nitromethane 3634.77
    1,2-diethoxyethane 1667.49
    benzonitrile 2342.27
    trioctyl phosphate 414.76
    1-bromopropane 4770.69
    gamma-valerolactone 6060.95
    n-decanol 650.68
    triethyl phosphate 492.44
    4-methyl-2-pentanol 1043.31
    propionitrile 4815.08
    vinylene carbonate 2873.92
    1,1,2-trichlorotrifluoroethane 2353.43
    DMS 1079.05
    cumene 690.17
    2-octanol 942.09
    2-hexanone 2010.62
    octyl acetate 911.55
    limonene 1075.04
    1,2-dimethoxyethane 2674.76
    ethyl orthosilicate 505.03
    tributyl phosphate 494.43
    diacetone alcohol 1324.77
    N,N-dimethylaniline 887.15
    acrylonitrile 4316.27
    aniline 2246.27
    1,3-propanediol 1686.42
    bromobenzene 3769.92
    dibromomethane 7288.47
    1,1,2,2-tetrachloroethane 8029.51
    2-methyl-cyclohexyl acetate 961.92
    tetrabutyl urea 645.14
    diisobutyl methanol 663.23
    2-phenylethanol 1221.23
    styrene 1455.0
    dioctyl adipate 729.71
    dimethyl sulfate 1130.38
    ethyl butyrate 1424.56
    methyl lactate 740.85
    butyl lactate 883.95
    diethyl carbonate 898.14
    propanediol butyl ether 899.3
    triethyl orthoformate 884.61
    p-tert-butyltoluene 577.5
    methyl 4-tert-butylbenzoate 901.95
    morpholine 6805.08
    tert-butylamine 2700.44
    n-dodecanol 453.92
    dimethoxymethane 2910.68
    ethylene carbonate 2842.75
    cyrene 674.89
    2-ethoxyethyl acetate 1244.76
    2-ethylhexyl acetate 1643.11
    1,2,4-trichlorobenzene 2462.68
    4-methylpyridine 5171.32
    dibutyl ether 1608.99
    2,6-dimethyl-4-heptanol 663.23
    DEF 3293.08
    dimethyl isosorbide 1271.6
    tetrachloroethylene 5368.2
    eugenol 743.56
    triacetin 932.41
    span 80 737.81
    1,4-butanediol 571.41
    1,1-dichloroethane 7978.97
    2-methyl-1-pentanol 1346.8
    methyl formate 2306.62
    2-methyl-1-butanol 2632.72
    n-decane 384.8
    butyronitrile 5301.88
    3,7-dimethyl-1-octanol 871.56
    1-chlorooctane 1234.47
    1-chlorotetradecane 374.2
    n-nonane 445.03
    undecane 254.11
    tert-butylcyclohexane 456.45
    cyclooctane 738.2
    cyclopentanol 4126.22
    tetrahydropyran 8774.79
    tert-amyl methyl ether 1842.69
    2,5,8-trioxanonane 973.89
    1-hexene 2818.3
    2-isopropoxyethanol 812.2
    2,2,2-trifluoroethanol 950.31
    methyl butyrate 2202.19

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction